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Many nanostructures today are low-dimensional and flimsy, and therefore get easily distorted. Distortion-induced symmetry-breaking makes conventional, translation-periodic simulations invalid, which has triggered developments for new…
In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of…
We present rotating periodic boundary conditions (PBCs) for the simulation of nonequilibrium molecular dynamics (NEMD) under uniaxial stretching flow (USF) or biaxial stretching flow (BSF). Such nonequilibrium flows need specialized PBCs…
We develop an algorithm for bosonic path integral molecular dynamics (PIMD) simulations with periodic boundary conditions (PBC) that scales quadratically with the number of particles. Path integral methods are a powerful tool to simulate…
We provide a framework to build periodic boundary conditions on the pseudosphere (or hyperbolic plane), the infinite two-dimensional Riemannian space of constant negative curvature. Starting from the common case of periodic boundary…
We introduce spiral boundary conditions (SBCs) as a useful tool for handling the shape of finite-size periodic clusters. Using SBCs, a lattice model for more than two dimensions can be exactly projected onto a one-dimensional (1D) periodic…
This paper reviews the state of the art of periodic boundary conditions (PBCs) in Finite-Difference Time-Domain (FDTD) simulations. The mathematical principles and 3D FDTD implementation details are systematically outlined. Techniques for…
Periodic boundary conditions (PBCs) for computing magnetic fields in repeating magnetic structures, e.g. in micromagnetic simulations, are typically imposed using the quasi periodic macrogeometry approach, where many copies of the simulated…
We introduce a new type of boundary conditions, {\it smooth boundary conditions}, for numerical studies of quantum lattice systems. In a number of circumstances, these boundary conditions have substantially smaller finite-size effects than…
We introduce a construction to embed a quasiperiodic lattice of obstacles into a single unit cell of a higher-dimensional space, with periodic boundary conditions. This construction transparently shows the existence of channels in these…
In this study, we propose an alternative way to simulate particle suspensions using the lattice Boltzmann method. The main idea is to impose the non-slip boundary condition in the lattice sites located on the particle boundaries. The focus…
Periodic boundary conditions are commonly applied in molecular dynamics simulations in the microcanonical (NVE), canonical (NVT) and isothermal-isobaric (NpT) ensembles. In their simplest application, a biological system of interest is…
In this study a new type of non-reflective boundary condition (NRBC) for the Lattice Boltzmann Method (LBM) is proposed; the Non-equilibrium Symmetry Boundary Condition (NSBC). The idea behind this boundary condition is to utilize the…
We demonstrate a novel setup for hybrid particle-in-cell simulations designed to isolate the physics of the shock precursor over long time periods for significantly lower computational cost than previous methods. This is achieved using a…
The pseudopotential model within the Lattice Boltzmann Method (LBM) framework has emerged as a prominent approach in computational fluid dynamics due to its dual strengths in physical intuitiveness and computational tractability. However,…
We present a novel efficient implementation of the flexible boundary condition (FBC) method, initially proposed by Sinclair et al., for large single-periodic problems. Efficiency is primarily achieved by constructing a hierarchical matrix…
The concept of periodic boundary conditions (PBCs) is immensely significant in treating an ideal lattice of infinite extent as a finite lattice. An explicit usage of PBCs is often found missing in undergraduate texts on analytical treatment…
A solution to the linear Boltzmann equation satisfies an energy bound, which reflects a natural fact: The energy of particles in a finite volume is bounded in time by the energy of particles initially occupying the volume augmented by the…
In this paper, we design a series of matching boundary conditions for a two-dimensional compound honeycomb lattice, which has an explicit and simple form, high computing efficiency and good effectiveness of suppressing boundary reflections.…
Projected Entangled Pair States (PEPS) are recognized as a potent tool for exploring two-dimensional quantum many-body systems. However, a significant challenge emerges when applying conventional PEPS methodologies to systems with periodic…